2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid

C14H20O8 — CID 54317200

IUPAC2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid
SMILESC=CCC(CO)(CC=C)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H20O8/c1-3-5-13(9-15,6-4-2)22-11(18)8-14(21,12(19)20)7-10(16)17/h3-4,15,21H,1-2,5-9H2,(H,16,17)(H,19,20)
InChIKeySPBHAVPMXDXCTJ-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.09
Rot. Bonds11

About 2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid

2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid (PubChem CID 54317200) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid
PubChem CID54317200
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Name2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid
SMILESC=CCC(CO)(CC=C)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H20O8/c1-3-5-13(9-15,6-4-2)22-11(18)8-14(21,12(19)20)7-10(16)17/h3-4,15,21H,1-2,5-9H2,(H,16,17)(H,19,20)
InChIKeySPBHAVPMXDXCTJ-UHFFFAOYSA-N
XLogP0.09
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid (CID 54317200) is 2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid is C=CCC(CO)(CC=C)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid?
The InChIKey is SPBHAVPMXDXCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O8/c1-3-5-13(9-15,6-4-2)22-11(18)8-14(21,12(19)20)7-10(16)17/h3-4,15,21H,1-2,5-9H2,(H,16,17)(H,19,20).
What are the key properties of 2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid?
2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid has a molecular weight of 316.31 g/mol, XLogP of 0.09, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-[4-(hydroxymethyl)hepta-1,6-dien-4-yloxy]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 54317200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).